{"id":136,"date":"2013-11-20T17:29:28","date_gmt":"2013-11-20T17:29:28","guid":{"rendered":"https:\/\/vallico.net\/casinoqmc\/?page_id=136"},"modified":"2025-05-06T16:23:54","modified_gmt":"2025-05-06T16:23:54","slug":"things-to-do","status":"publish","type":"page","link":"https:\/\/vallico.net\/casinoqmc\/things-to-do\/","title":{"rendered":"Things to do"},"content":{"rendered":"<figure id=\"attachment_2657\" aria-describedby=\"caption-attachment-2657\" style=\"width: 604px\" class=\"wp-caption alignnone\"><a href=\"https:\/\/vallico.net\/casinoqmc\/wp-content\/uploads\/2013\/11\/forthbridge.jpg\"><img loading=\"lazy\" decoding=\"async\" class=\"size-large wp-image-2657\" src=\"https:\/\/vallico.net\/casinoqmc\/wp-content\/uploads\/2013\/11\/forthbridge-1024x722.jpg\" alt=\"\" width=\"604\" height=\"425\" srcset=\"https:\/\/vallico.net\/casinoqmc\/wp-content\/uploads\/2013\/11\/forthbridge-1024x722.jpg 1024w, https:\/\/vallico.net\/casinoqmc\/wp-content\/uploads\/2013\/11\/forthbridge-300x211.jpg 300w, https:\/\/vallico.net\/casinoqmc\/wp-content\/uploads\/2013\/11\/forthbridge.jpg 1181w\" sizes=\"auto, (max-width: 604px) 100vw, 604px\" \/><\/a><figcaption id=\"caption-attachment-2657\" class=\"wp-caption-text\">The Forth Bridge. Widely believed to be painted continuously since 1883.<\/figcaption><\/figure>\n<p>This page shows a full list of our licensed developers, followed by a list of things they might like to develop. These people have their own developer mailing list <a href=\"https:\/\/vallico.net\/casinoqmc\/wp-content\/uploads\/2013\/11\/casinodev.png\"><img loading=\"lazy\" decoding=\"async\" class=\"alignnone size-full wp-image-4456\" src=\"https:\/\/vallico.net\/casinoqmc\/wp-content\/uploads\/2013\/11\/casinodev.png\" alt=\"casinodev\" width=\"143\" height=\"11\" \/><\/a> which they can use to communicate with each other. Please ask if you wish to be added to or removed from the list.<\/p>\n<p><span style=\"text-decoration: underline;\"><strong>List of developers<\/strong><\/span><\/p>\n<p>Neil Drummond<br \/>\nPablo L\u00f3pez R\u00edos<br \/>\nMike Towler<\/p>\n<p>Dario Alf\u00e8<br \/>\nYasmine Al-Hamdani<br \/>\nLucian Anton<br \/>\nVinod Ashokan<br \/>\nSam Azadi<br \/>\nLevi Barnes<br \/>\nAnouar Benali<br \/>\nBraulio Brito<br \/>\nPascal Bugnion<br \/>\nRazvan Caracas<br \/>\nMauro Caus\u00e0<br \/>\nKuang-Yu Chang<br \/>\nMarilu Chiofalo<br \/>\nShibing Chu<br \/>\nGareth Conduit<br \/>\nMike Deible<br \/>\nKatharina Doblhoff-Dier<br \/>\nDavid Farrelly<br \/>\nMatthew Foulkes<br \/>\nAlexander Gaenko<br \/>\nKevin Gasperich<br \/>\nPhilip Hoggan<br \/>\nKenta Hongo<br \/>\nRandy Hood<br \/>\nCheng-Rong Hsing<br \/>\nRyan Hunt<br \/>\nAntti-Pekka Hynninen<br \/>\nFumihiro Imoto<br \/>\nVladimir Konjkov<br \/>\nMartin Korth<br \/>\nBlazej Jaworowski<br \/>\nKen Jordan<br \/>\nWayne Joubert<br \/>\nTim Lanfear<br \/>\nJonathan Lloyd-Williams<br \/>\nPierre-Francois Loos<br \/>\nMatthew Lyle<br \/>\nRyo Maezono<br \/>\nIlja Makkonen<br \/>\nJoao Marcelo Uchoa de Alencar<br \/>\nNikolay Markovskiy<br \/>\nBartomeu Monserrat-Sanchez<br \/>\nElaheh Mostaani<br \/>\nTim Mueller<br \/>\nRichard Needs<br \/>\nMatthew Norman<br \/>\nRoberto Peverati<br \/>\nChris Pickard<br \/>\nTom Poole<br \/>\nPawel Potasz<br \/>\nAndrew Powell<br \/>\nCameron Price<br \/>\nZoltan Radnai<br \/>\nCarlos Reis<br \/>\nYuhe Ren<br \/>\nAlexander Samoilov<br \/>\nKristoffer Simula<br \/>\nJames Spencer<br \/>\nFilippo Spiga<br \/>\nGraham Spink<br \/>\nMarcin Szyniszewski<br \/>\nPaul Tangney<br \/>\nRichard Taylor<br \/>\nPeter Townsend<br \/>\nJohn Trail<br \/>\nCyrus Umrigar<br \/>\nJose Valverde<br \/>\nFan Wang<br \/>\nYun-Peng Wang<br \/>\nGeehan Weerasinghe<br \/>\nJason Wood<br \/>\nNicholas Worth<br \/>\nSheng Ying Yue<br \/>\nAndrea Zen<br \/>\nIlya Zhukov<br \/>\nDmitry Zvezhinsky<\/p>\n<p><span style=\"text-decoration: underline;\"><strong>CASINO &#8211; major new features<\/strong><\/span> (more than one day to implement)<\/p>\n<ul>\n<li>Correlated sampling for VMC<\/li>\n<li>Correlated sampling for DMC<\/li>\n<li>CASINO on GPUs. <span style=\"color: #008000;\">(MDT, Filippo Spiga, Levi Barnes, Matthew Norman, Yuhe Ren, Wayne Joubert, Nikolay Markovskiy, Alexander Samoilov, Antti-Pekka Hynninen, Jason Wood.. all of whom have gone suspiciously quiet..)<\/span><\/li>\n<li>Full DMC treatment of light nuclei <span style=\"color: #008000;\">(NDD, PLR?).<\/span><\/li>\n<li>What is the status of Pablo&#8217;s modern things (general Jastrow, general backflow, orbital-dependent backflow, ..) which are still not the default or documented for the general user? How do they compare in speed\/utility compared to the standard stuff (a lot slower, as I understand it) What is the overall intention here?<\/li>\n<li>Deduce appropriate defaults for all CASINO input parameters, so that one day people can implement a &#8216;make the answer better button&#8217; in a DFT code.<\/li>\n<li>Fix crappy current implementation of reptation Monte Carlo.<\/li>\n<li>Parallelization over twist angles (requires multiple independent DMC populations).<\/li>\n<li>Fault tolerance for million core calculations<\/li>\n<li>Chain wave function optimization and DMC jobs internally with runtype = &#8220;opt_dmc&#8221; or something of the sort (for long queue time problems).<\/li>\n<li>Complex orbitals with Gaussian basis<\/li>\n<li>Better ways of doing &#8216;high-throughput&#8217; QMC.<\/li>\n<li>Extend the <code>xwfn.data<\/code> format to allow DFT codes to report symmetry operations. There are a few places where this would be useful.<\/li>\n<li>New expval for Scemama probability function. <span style=\"color: #008000;\">(Mauro Caus\u00e0)<\/span><\/li>\n<li>Better ways of doing forces? Forces for things other than Gaussians? Do the Gaussian basis forces still work? (no-one ever uses them).<\/li>\n<li>CPP and forces still assume only s,p,d pseudopotential components. Fix to allow f,g as well.<\/li>\n<li>Use error bar convergence criterion to conclude calculations rather than fixed<br \/>\nnumber of moves.\u00a0(But be careful\u00a0not to bias error-bar estimates.) <span style=\"color: #008000;\">(MDT)<\/span><\/li>\n<li>Allow electrons in spatially separated subsystems to be treated as distinct particles\u00a0(e.g., in two widely separated molecules).<\/li>\n<li>Charges, spins, magnetic moments, and associated fluctuations. <span style=\"color: #008000;\">(MDT)<\/span><\/li>\n<li>Complete implementation of geminal wave functions by providing full documentation (including test results) and autotest examples.<\/li>\n<li>Allow re-representation of plane-wave p term in Jastrow using blip functions.<\/li>\n<li>Write script\/program for averaging over nuclear coordinates sampled from vibrational wave functions. <span style=\"color: #008000;\">(Yassmin Asiri)<\/span><\/li>\n<li>Improve initial distribution of electrons (points routine) to use exponential distributions centred on nuclei.<\/li>\n<li>Allow &#8220;hybrid&#8221; orbitals expanded in two different types of basis function, e.g., Gaussians plus blips.<\/li>\n<li>Tidy up localized orbitals and incorporate the functionality into CASINO itself. <span style=\"color: #008000;\">(NDD)<\/span><\/li>\n<\/ul>\n<p><span style=\"text-decoration: underline;\"><strong>CASINO &#8211; minor new features<\/strong><\/span> (one day or less to implement)<\/p>\n<ul>\n<li>Better documentation of fact that <code>awfn.data<\/code> excited states need to be done in <code>awfn.data<\/code> (error trap if people try to do otherwise?).<\/li>\n<li>Stop timer reinitialization of random number generator in the middle of DMC calculations (equil-&gt;stats) should only be done on genuine restart, otherwise it&#8217;s impossible to repeat calculations.<\/li>\n<li>Are there anything else that can be put into shared memory?<\/li>\n<li>Is it possible to re-implement MPI-IO to write config files? (thus avoiding the need to gather massive vectors on the master node &#8211; which\u00a0 can blow the memory on e.g. Blue-Gene\/Qs which have very small memory limits\u00a0 per MPI process).<\/li>\n<li>Allow FFT grid for mpc.data not to be a product of powers of 2. Allow use of external FFT libraries if available. <span style=\"color: #008000;\">(NDD)<\/span><\/li>\n<li>Automate <code>mpc.data<\/code> generation if MPC requested and <code>mpc.data<\/code> doesn&#8217;t exist.<\/li>\n<li>Ability to write out molecular structure for visualizing molecule.<\/li>\n<li>Add more <code>autotest<\/code> examples to cover features that aren&#8217;t currently included.<\/li>\n<li>There are some compiler versions which crash when trying to run or compile perfectly standard Fortran95 (see e.g. recent whingeing about ifort in the\u00a0 Development Log). Need a way to ban these versions at compile time so people don&#8217;t think it&#8217;s our fault.<\/li>\n<li>Add EOS fitter utility. <span style=\"color: #008000;\">(NDD)<\/span><\/li>\n<li>Improve the behaviour of reblock when it warns about outliers.<span style=\"color: #008000;\"> (NDD)<\/span><\/li>\n<li>Prevent re-equilibration following twist-changes in which the occupancy does not change.<\/li>\n<li>Simplify\u00a0the application of electric fields via expot: take sign of electronic charge into account and include the electrostatic energy of the nuclei in the field.<\/li>\n<li>Hand-optimise code in pbackflow.f90.<\/li>\n<li>Implement criterion for reporting the unboundedness of a trial wave function for small complexes of particles.<\/li>\n<\/ul>\n<p><span style=\"text-decoration: underline;\"><strong>CASINO &#8211; fix infelicities<\/strong><\/span><\/p>\n<ul>\n<li>Is the Green&#8217;s function stuff done correctly for DMC-MD? What about Green&#8217;s function modifications and limiting schemes for particles of different mass?<\/li>\n<li>Document or remove NN&#8217;s &#8216;<em>vdW Jastrow function<\/em>&#8216;<\/li>\n<li>Modify <code>autotest<\/code> so that it can do weird things like DMC-MD.<\/li>\n<li>General fixing of <code>FIXME<\/code>s in the CASINO source (&#8216;<code>grep FIXME *.f90<\/code>&#8216;)<\/li>\n<li>Implementation of &#8216;<code>movie<\/code>&#8216; is very old and crappy. Delete or upgrade.<\/li>\n<li>Issue with the parallel random number generator on large numbers of cores (seems to complain about some cores having the same seed &#8211; warning about this is currently turned off).<\/li>\n<li>Finish improving the twistav_castep script. More error traps. Make continuation easier.<\/li>\n<\/ul>\n<p><strong><span style=\"text-decoration: underline;\">CASINO &#8211; documentation<\/span><\/strong><\/p>\n<ul>\n<li>Backflow time estimates<span style=\"color: #008000;\"> (MDT)<\/span><\/li>\n<li>Better documentation of momentum density in manual<\/li>\n<li>Reformat the documentation of the Gaussian normalization stuff in\u00a0 <code>examples\/generic\/gauss_dfg\/README<\/code> for the manual (and extend discussion\u00a0 to Cartesian Gaussians).<\/li>\n<li>Description of what <strong>density<\/strong>\/<strong>spin_density<\/strong> do for finite (atomic) density is not correct.\u00a0 Add documentation of &#8216;<code>rad_mom.dat<\/code>&#8216; as well.<\/li>\n<li>Add the\u00a0&#8220;universal&#8221; scaling formulae for the CPU time and the behaviour of DMC error bars that was given\u00a0in Needs <em>et al<\/em>.&#8217;s 2012 INCITE application to the\u00a0manual. <span style=\"color: #008000;\">(NDD)<\/span><\/li>\n<\/ul>\n<p><span style=\"text-decoration: underline;\"><strong>External codes<\/strong><\/span><\/p>\n<ul>\n<li>Make the treatment of unoccupied orbitals consistent across all of our interfaces to PW-DFT codes (see FAQ B10).<\/li>\n<li>Extend the normalization\/harmonic Gaussian documentation in\u00a0 <code>examples\/generic\/gauss_dfg\/README<\/code> to include the Cartesian &#8211;&gt; harmonic conversions necessary to support various other codes.<\/li>\n<li>CASINO only supports Cartesian &#8211;&gt; harmonic Gaussian conversions for <em>s<\/em>,<em>p<\/em>,<em>d<\/em>.\u00a0 Implement for <em>f<\/em> and <em>g<\/em>.<\/li>\n<li>Allow new <em><code>g<\/code><\/em> function pseudopotential coeffs in CRYSTAL\/CASINO interface.<\/li>\n<li>MOLDEN interface (currently does not work for <em><code>f<\/code><\/em> and <em><code>g<\/code><\/em> functions;\u00a0 or with codes other than Molpro?). Incorporate converter into CASINO\u00a0 distribution and clarify resulting support for C4, Psi-4, and Molpro.\u00a0<span style=\"color: #008000;\"> (Mike Deible)<\/span><\/li>\n<li>Complete and document the <code>examples\/generic\/gauss_dfg<\/code> test for all codes besides CRYSTAL with all i\/o put into the distribution. <span style=\"color: #008000;\">(MDT)<\/span><\/li>\n<li>Implement GAMESS interface into GAMESS itself (and discard CASINO&#8217;s scrappy existing Perl converter). <span style=\"color: #008000;\">(Albert Defusco)<\/span><\/li>\n<li>Fix GAMESS poor representation of pseudopotential Gaussian expansion\u00a0 which requires separate lesser quality fits for Trail-Needs.<span style=\"color: #008000;\"> (Albert Defusco)<\/span><\/li>\n<li>Make PWSCF print out <code>bwfn.data.bin<\/code> blip files rather than old-school <code>bwfn.data.b1.<\/code><\/li>\n<li>Rewrite <code>runcrystal<\/code> script in bash and integrate into CASINO architecture system. <span style=\"color: #008000;\">(MDT)<\/span><\/li>\n<li>Write <code>runcastep <\/code>script like <code>runpwscf<\/code> integrated into CASINO architecture system.<\/li>\n<li>Clarify status of TURBOMOLE interface. Assuming the currently provided code fragment doesn&#8217;t work, can we replace it with MOLDEN support?<\/li>\n<li>Extend the range of Gaussian basis sets available on the CASINO pseudopotential site (using the Xu\/Deible\/Peterson\/Jordan ones as starting\u00a0 points). <span style=\"color: #008000;\">(MDT)<\/span><\/li>\n<li>Does ADF interface (Slater functions) still work..?<\/li>\n<li>Is it possible to get any of the PW codes like CASTEP\/ABINIT to implement a blip converter internally like PWSCF does?<\/li>\n<\/ul>\n<p><span style=\"text-decoration: underline;\"><strong>Computer\/arch files issues<\/strong><\/span><\/p>\n<ul>\n<li>Try faster floating point operations on BG\/Qs.<\/li>\n<li>What to do if hardware doesn&#8217;t support asynchronous I\/O? (separate communication thread etc?) Does this matter?<\/li>\n<\/ul>\n","protected":false},"excerpt":{"rendered":"<p>This page shows a full list of our licensed developers, followed by a list of things they might like to develop. These people have their own developer mailing list which they can use to communicate with each other. Please ask if you wish to be added to or removed from the list. List of developers &hellip; <a href=\"https:\/\/vallico.net\/casinoqmc\/things-to-do\/\" class=\"more-link\">Continue reading <span class=\"screen-reader-text\">Things to do<\/span> <span class=\"meta-nav\">&rarr;<\/span><\/a><\/p>\n","protected":false},"author":1,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"open","ping_status":"open","template":"","meta":{"jetpack_post_was_ever_published":false,"footnotes":""},"class_list":["post-136","page","type-page","status-publish","hentry"],"yoast_head":"<!-- This site is optimized with the Yoast SEO plugin v27.3 - https:\/\/yoast.com\/product\/yoast-seo-wordpress\/ -->\n<title>Things to do - Quantum Monte Carlo<\/title>\n<meta name=\"robots\" content=\"index, follow, max-snippet:-1, max-image-preview:large, max-video-preview:-1\" \/>\n<link rel=\"canonical\" href=\"https:\/\/vallico.net\/casinoqmc\/things-to-do\/\" \/>\n<meta property=\"og:locale\" content=\"en_US\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"Things to do - Quantum Monte Carlo\" \/>\n<meta property=\"og:description\" content=\"This page shows a full list of our licensed developers, followed by a list of things they might like to develop. 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